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18 10 26 16 45

CCSD(T)=FULL/TZVP for rCCl

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3Cl Methyl chloride0.013
Most positive difference CFCl chlorofluoromethylene0.046

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3Cl Methyl chloride 1.785 0.013
CF3Cl Methane, chlorotrifluoro- 1.752 0.017
CH2Cl2 Methylene chloride 1.767 0.019
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.742 0.020
HCCl Chloromethylene 1.696 0.021
CH2ClCCCl 1,3-dichloropropyne 1.638 0.022
HCCCl Chloroacetylene 1.637 0.022
ClCOClCO Oxalyl chloride 1.744 0.023
CF2CCl2 difluorodichloroethylene 1.706 0.026
C6H4Cl2 1,4-dichlorobenzene 1.729 0.026
CH2BrCl Methane, bromochloro- 1.755 0.027
CHFClBr fluorochlorobromomethane 1.745 0.029
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.031
CF2Cl2 difluorodichloromethane 1.744 0.031
CH2ClCCCl 1,3-dichloropropyne 1.779 0.034
CFCl chlorofluoromethylene 1.714 0.046